Compound information
- Natural Products
- ZC2778288
- Molecular Formula
- C18H13ClO2
- Molecular Weight
- 296.060407336 g/mol
- Structure
-
- IUPAC Name
- 2-[(4-chlorophenyl)methoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C18H13ClO2/c19-15-8-5-13(6-9-15)12-21-18-10-7-14-3-1-2-4-16(14)17(18)11-20/h1-11H,12H2
- InChI Key
- CTSQLZLMLGNOOM-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc12
- Source
- ZINC000004723792
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.793 |
| LogS | -5.73 | LogD | 3.931 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.009 |
| HIA | 0.957 | F20 % | 0.992 |
| F30 % | 0.939 | Caco-2 | -4.718 |
| MDCK | -4.686 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.128 | PPB | 99.907 |
| VD | 1.257 | Fu | 1.771 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.753 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.899 | CYP2C9 inhibitor | 0.952 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.167 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.574 |
| CYP3A4 inhibitor | 0.198 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.167 | CL | 9.536 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.824 | Hepatotoxicity | 0.853 |
| Mutagenicity | 0.342 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.115 | Skin Sensitization | 0.898 |
| Carcinogenicity | 0.804 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.934 | Respiratory Toxicity | 0.63 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.56 | IGC50 | 4.929 |
| LC50FM | 5.445 | LC50DM | 6.302 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.632 |
| NR-AhR | 0.819 | NR-Aromatase | 0.336 |
| NR-ER | 0.734 | NR-ER-LBD | 0.633 |
| NR-PPAR-gamma | 0.934 | SR-ARE | 0.511 |
| SR-ATAD5 | 0.787 | SR-HSE | 0.733 |
| SR-MMP | 0.878 | SR-p53 | 0.902 |
Similar covalent drugs
No similar covalent drugs found for this compound.